N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 660336
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)c1csc(n1)c1cccs1)COC1CCCCC1
• InChI: InChI=1S/C17H22N2O3S2/c20-12(10-22-13-5-2-1-3-6-13)9-18-16(21)14-11-24-17(19-14)15-7-4-8-23-15/h4,7-8,11-13,20H,1-3,5-6,9-10H2,(H,18,21)
• InChIKey: IZFBTVXRAFWZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0160835
• LogD (pH = 7.4): 3.0160835
• Log P: 3.0160837
• Molar Refractivity: 104.8812 cm^3
• Polarizability: 37.11311 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.71
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7